ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

fix typo

Browse Source
This commit is contained in:
Axel Kohlmeyer
2025-06-27 23:27:44 -04:00
parent 3ffe858a8b
commit 0c6ce8f23c
1 changed files with 1 additions and 1 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
src/ML-IAP/mliap_descriptor_ace.cpp
View File

@ -213,7 +213,7 @@ void MLIAPDescriptorACE::compute_forces(class MLIAPData *data)
const double ztmp = x[i][2]; const double ztmp = x[i][2];
for (int jj = 0; jj < jnum; jj++) { for (int jj = 0; jj < jnum; jj++) {
const int j = jlist[jj] & NEIGMASK; const int j = jlist[jj] & NEIGHMASK;
for (int idim = 0; idim < 3; idim++) { fij[idim] = 0.0; } for (int idim = 0; idim < 3; idim++) { fij[idim] = 0.0; }
for (int iicoeff = 0; iicoeff < ndescriptors; iicoeff++) { for (int iicoeff = 0; iicoeff < ndescriptors; iicoeff++) {
DOUBLE_TYPE fx_dB = DOUBLE_TYPE fx_dB =